N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane

C13H22N2O — CID 143657649

IUPACN-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane
SMILESCC.CC.CC#CCNC(=O)c1ccc[nH]1
InChIInChI=1S/C9H10N2O.2C2H6/c1-2-3-6-11-9(12)8-5-4-7-10-8;2*1-2/h4-5,7,10H,6H2,1H3,(H,11,12);2*1-2H3
InChIKeyZDPRJKMDIRJGOB-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.82
Rot. Bonds2

About N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane

N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane (PubChem CID 143657649) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane.

Molecular Properties

Compound NameN-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane
PubChem CID143657649
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane
SMILESCC.CC.CC#CCNC(=O)c1ccc[nH]1
InChIInChI=1S/C9H10N2O.2C2H6/c1-2-3-6-11-9(12)8-5-4-7-10-8;2*1-2/h4-5,7,10H,6H2,1H3,(H,11,12);2*1-2H3
InChIKeyZDPRJKMDIRJGOB-UHFFFAOYSA-N
XLogP2.82
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 81483032
N-(2-aminopropyl)-1H-pyrrole-2-carboxamide
CID 63732088
N-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 110445345
N-[(4-aminophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 110480990
N-(2,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide
CID 66177691
N-but-2-ynyl-2-iodobenzamide
CID 115866883
N-(3-hydroxypentyl)-1H-pyrrole-2-carboxamide
CID 115703464
N-but-2-ynyl-4-fluorobenzamide
CID 115866848
2-[[2-[[2-(1H-pyrrole-2-carbonylamino)acetyl]amino]acetyl]amino]acetic acid
CID 10564810
N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 18712343
N-but-2-ynyl-2,6-dichlorobenzamide
CID 143542112
N-[2-(4-methoxyphenoxy)ethyl]-1H-pyrrole-2-carboxamide
CID 110691003

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane?
The IUPAC name of N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane (CID 143657649) is N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane.
What is the SMILES notation for N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane?
The canonical SMILES for N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane is CC.CC.CC#CCNC(=O)c1ccc[nH]1.
What is the InChIKey of N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane?
The InChIKey is ZDPRJKMDIRJGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.2C2H6/c1-2-3-6-11-9(12)8-5-4-7-10-8;2*1-2/h4-5,7,10H,6H2,1H3,(H,11,12);2*1-2H3.
What are the key properties of N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane?
N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane has a molecular weight of 222.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-1H-pyrrole-2-carboxamide;ethane is sourced from PubChem (CID 143657649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).